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首页> 外文期刊>Chemistry: A European journal >An Alternative Way of Characterising the Bonding in Compounds Featuring Main-Group Elements and with the Potential for Multiple Bonding: On the Dissociation of Binary Main-Group Hydrides
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An Alternative Way of Characterising the Bonding in Compounds Featuring Main-Group Elements and with the Potential for Multiple Bonding: On the Dissociation of Binary Main-Group Hydrides

机译：表征具有主族元素并具有多重键合潜力的化合物中键合的另一种方法：关于二元主基团氢化物的解离

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摘要

Herein the bonding in compounds featuring main-group elements and with the potential for multiple bonding is studied theoretically by examination of their fragmentation into two fragements that still exhibit the same structure as they had in the molecule prior to dissociation. The fragments were calculated both in their electronic ground state and in an excited electronic state, in which the number of unpaiared electrons is equal to the maximum number of bonds in the compounds before dissociation. The energies of the fragmentation processes (DELTAE_(frg)) can be more directly kinked to the bond strengths than the dissociation energies (DELTAE_(diss)), because of the absence of any secondary effects like relaxation of the electronic state or of the geometry of the fragments. These relaxation energies of the fragments (DELTAE_(frag)) are also studied herein. The energies derived in this work allow for an accurate comparison of the bonding properties in main-group-element hybrides. The trends of the fragmentation and realxation energies are discussed in detail. It will be shown that the relaxation energies allow for a classification of the bonds ("classical" sigma and pi bonds or donor-acceptor interactions), while the fragmentatino energies are good quantitative measures for the total bond strength. Similar calculations are on the way to explore the bonding in systems in which the hydrogen atoms are repalced by organic groups or halogen atoms.
机译：在本文中，通过检查其断裂成两个片段的方式，对具有主族元素并具有多重键合潜力的化合物中的键合进行了研究，这些片段仍显示出与解离前分子中相同的结构。在电子基态和激发电子态下计算碎片，其中未渗透电子的数量等于化合物在离解前的最大键数。由于没有任何次级效应，例如电子态或几何形状的弛豫，碎裂过程的能量（DELTAE_（frg））可以比解离能（DELTAE_（diss））更直接地结合到键强度上。的碎片。片段的这些弛豫能（DELTAE_（frag））也在本文中研究。在这项工作中获得的能量可以准确比较主族元素杂化体中的键合性质。详细讨论了碎片化和异型化能量的趋势。将显示松弛能允许键的分类（“经典” sigma和pi键或供体-受体相互作用），而碎片能量是总键强度的良好定量度量。在探索氢原子被有机基团或卤素原子取代的系统中的键合方法上，也进行了类似的计算。

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